GENERAL INFO

Title: /Catalytic_cycle/ZnMg Int5b_ZnMg
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216022
Program: Orca 4.2.1 - RELEASE
Author: Welington de Lima, Lucas
Formula: C31H43IMgN4O7Zn
Calculation type: Geometry optimization
Method: DFT ( BP86 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Mg1 N17 2.222519
Mg1 O62 2.220182
Mg1 N9 2.180876
Mg1 O87 2.141590
Mg1 O3 2.121048
Mg1 O24 2.072738
Zn2 I88 2.865830
Zn2 N37 2.140525
Zn2 O24 2.138801
Zn2 N29 2.117715
Zn2 O3 2.063206
O3 C4 1.335997
C4 C5 1.432705
C4 C42 1.430894
C5 C6 1.505094
C5 C45 1.405919
C6 N9 1.483424
C6 H8 1.113283
C6 H7 1.112442
N9 C11 1.473301
N9 H10 1.033731
C11 C58 1.526627
C11 H13 1.115981
C11 H12 1.110276
C14 C58 1.526003
C14 N17 1.475630
C14 H15 1.116128
C14 H16 1.109909
N17 C19 1.481539
N17 H18 1.034844
C19 C22 1.503768
C19 H21 1.113644
C19 H20 1.112839
C22 C23 1.429568
C22 C47 1.407710
C23 C25 1.429585
C23 O24 1.342432
C25 C26 1.501110
C25 C49 1.406832
C26 N29 1.485138
C26 H28 1.112171
C26 H27 1.109117
N29 C31 1.476670
N29 H30 1.033775
C31 C59 1.527161
C31 H33 1.114122
C31 H32 1.109582
C34 C59 1.526084
C34 N37 1.477603
C34 H35 1.114171
C34 H36 1.110039
N37 C39 1.481072
N37 H38 1.033930
C39 C42 1.502854
C39 H41 1.113035
C39 H40 1.110161
C42 C43 1.407963
C43 C60 1.400681
C43 H44 1.102470
C45 C60 1.402026
C45 H46 1.102238
C47 C61 1.401339
C47 H48 1.102254
C49 C61 1.400656
C49 H50 1.102335
O51 C64 1.471960
O51 C52 1.333137
C52 C54 1.504239
C52 O53 1.233118
C54 H57 1.110876
C54 H55 1.105332
C54 H56 1.104869
C58 H81 1.113594
C58 H80 1.109802
C59 H83 1.112719
C59 H82 1.109481
C60 H79 1.099985
C61 H84 1.100032
O62 C85 1.458840
O62 C63 1.440915
C63 C64 1.544540
C63 C65 1.536798
C63 H66 1.108045
C64 C67 1.522564
C64 H68 1.107863
C65 C69 1.539031
C65 H70 1.112257
C65 H71 1.109737
C67 C72 1.537360
C67 H74 1.110017
C67 H73 1.109972
C69 C72 1.537199
C69 H76 1.110985
C69 H75 1.105369
C72 H77 1.112102
C72 H78 1.109992
C85 O87 1.274136
C85 O86 1.221202

Solvation input

CPCM Dielectric -0.02799616Eh

Parameters:
Epsilon 3.0473
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Mg 1.7300
Zn 2.1000
O 2.2940
C 1.8500
H 1.2000
N 1.8900
I 1.9800

Total SCF energy

Value Units
Total Energy -4228.56400332 Eh
Nuclear Repulsion 8462.52732322 Eh
Electronic Energy -12691.09132654 Eh
One Electron Energy -22813.04404802 Eh
Two Electron Energy 10121.95272148 Eh
Potential Energy -8245.55792879 Eh
Kinetic Energy 4016.99392548 Eh
Virial Ratio 2.05266876
Dispersion correction -0.255252771 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x 199.97429 -201.63814 -1.66386
y -146.89332 143.74041 -3.15291
z -69.95687 71.87051 1.91363
μ [Debye] 10.28447

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -4228.56400332 Eh
CPCM Dielectric -0.02799616 Eh
Nuclear Repulsion 8462.52732322 Eh
Zero point vibrational energy 0.70942166 Eh
Dispersion correction -0.255252771 Eh

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